1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine

C122H76N14 — CID 140825271

IUPAC1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine
SMILES[2H]c1c2c(cc3c4ccccc4n(-c4cccnc4)c13)c1ccccc1n2-c1ccc(N(c2ccc(N(c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)cc2)c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccnc6)c5c([2H])c43)cc2)cc1
InChIInChI=1S/C122H76N14/c1-9-33-107-91(25-1)99-65-103-95-29-5-13-37-111(95)133(87-21-17-61-123-73-87)119(103)69-115(99)129(107)83-53-45-79(46-54-83)127(80-47-55-84(56-48-80)130-108-34-10-2-26-92(108)100-66-104-96-30-6-14-38-112(96)134(120(104)70-116(100)130)88-22-18-62-124-74-88)77-41-43-78(44-42-77)128(81-49-57-85(58-50-81)131-109-35-11-3-27-93(109)101-67-105-97-31-7-15-39-113(97)135(121(105)71-117(101)131)89-23-19-63-125-75-89)82-51-59-86(60-52-82)132-110-36-12-4-28-94(110)102-68-106-98-32-8-16-40-114(98)136(122(106)72-118(102)132)90-24-20-64-126-76-90/h1-76H/i69D,70D,71D,72D
InChIKeyQJJWWZRJINNGTM-WDFAAMCPSA-N
MW1742.07 g/mol
LogP30.98
Rot. Bonds14

About 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine (PubChem CID 140825271) has the molecular formula C122H76N14 and a molecular weight of 1742.07 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine
PubChem CID140825271
Molecular FormulaC122H76N14
Molecular Weight1742.07 g/mol
Exact Mass1740.66
IUPAC Name1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine
SMILES[2H]c1c2c(cc3c4ccccc4n(-c4cccnc4)c13)c1ccccc1n2-c1ccc(N(c2ccc(N(c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)cc2)c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccnc6)c5c([2H])c43)cc2)cc1
InChIInChI=1S/C122H76N14/c1-9-33-107-91(25-1)99-65-103-95-29-5-13-37-111(95)133(87-21-17-61-123-73-87)119(103)69-115(99)129(107)83-53-45-79(46-54-83)127(80-47-55-84(56-48-80)130-108-34-10-2-26-92(108)100-66-104-96-30-6-14-38-112(96)134(120(104)70-116(100)130)88-22-18-62-124-74-88)77-41-43-78(44-42-77)128(81-49-57-85(58-50-81)131-109-35-11-3-27-93(109)101-67-105-97-31-7-15-39-113(97)135(121(105)71-117(101)131)89-23-19-63-125-75-89)82-51-59-86(60-52-82)132-110-36-12-4-28-94(110)102-68-106-98-32-8-16-40-114(98)136(122(106)72-118(102)132)90-24-20-64-126-76-90/h1-76H/i69D,70D,71D,72D
InChIKeyQJJWWZRJINNGTM-WDFAAMCPSA-N
XLogP30.98
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.07
LogP ≤ 530.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

1-Pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539945
1-Pyridin-3-yl-9-[4-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
CID 71539896
9-(3-Phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029591
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Ru(II)(phen)2(phen-cyclam-Ni(II)
CID 16683885
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886
Ru(II)(phen)2(phen-cyclam-Fe(III))
CID 16683887
Ru(II)(phen)2(phen-cyclam-Co(III)-Cl2)
CID 16683888
9-Benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029327
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
Tetrakis(2,2'-Bipyridine-Kappa~2~n~1~,N~1'~)(Mu-Tetrapyrido[3,2-A:2',3'-C:3'',2''-H:2''',3'''-J]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~13~,N~14~)diruthenium(4+) L Enantiomer
CID 71737795

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine (CID 140825271) is 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine is [2H]c1c2c(cc3c4ccccc4n(-c4cccnc4)c13)c1ccccc1n2-c1ccc(N(c2ccc(N(c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7cccnc7)c6c([2H])c54)cc3)cc2)c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccnc6)c5c([2H])c43)cc2)cc1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine?
The InChIKey is QJJWWZRJINNGTM-WDFAAMCPSA-N. The full InChI is InChI=1S/C122H76N14/c1-9-33-107-91(25-1)99-65-103-95-29-5-13-37-111(95)133(87-21-17-61-123-73-87)119(103)69-115(99)129(107)83-53-45-79(46-54-83)127(80-47-55-84(56-48-80)130-108-34-10-2-26-92(108)100-66-104-96-30-6-14-38-112(96)134(120(104)70-116(100)130)88-22-18-62-124-74-88)77-41-43-78(44-42-77)128(81-49-57-85(58-50-81)131-109-35-11-3-27-93(109)101-67-105-97-31-7-15-39-113(97)135(121(105)71-117(101)131)89-23-19-63-125-75-89)82-51-59-86(60-52-82)132-110-36-12-4-28-94(110)102-68-106-98-32-8-16-40-114(98)136(122(106)72-118(102)132)90-24-20-64-126-76-90/h1-76H/i69D,70D,71D,72D.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine has a molecular weight of 1742.07 g/mol, XLogP of 30.98, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis[4-(6-deuterio-5-pyridin-3-ylindolo[2,3-b]carbazol-7-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 140825271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).